2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C29H35N3O4 — CID 67874514

IUPAC2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CN(CCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H35N3O4/c33-27(18-23-19-30-25-14-8-7-13-24(23)25)31-26(17-22-11-5-2-6-12-22)29(36)32(20-28(34)35)16-15-21-9-3-1-4-10-21/h2,5-8,11-14,19,21,26,30H,1,3-4,9-10,15-18,20H2,(H,31,33)(H,34,35)
InChIKeyYVAFUAUILJEURJ-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.32
Rot. Bonds11

About 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 67874514) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID67874514
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CN(CCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H35N3O4/c33-27(18-23-19-30-25-14-8-7-13-24(23)25)31-26(17-22-11-5-2-6-12-22)29(36)32(20-28(34)35)16-15-21-9-3-1-4-10-21/h2,5-8,11-14,19,21,26,30H,1,3-4,9-10,15-18,20H2,(H,31,33)(H,34,35)
InChIKeyYVAFUAUILJEURJ-UHFFFAOYSA-N
XLogP4.32
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 67873531
(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10031259
(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 67873421
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 162668810
(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
CID 67874513
N-[(1S)-1,2-diphenylethyl]-2-(1H-indol-3-yl)acetamide
CID 9442039
2-[cyclopropylmethyl-[2-(1H-indol-3-yl)acetyl]amino]acetic acid
CID 43655190
4-cyclopentyl-1-(1H-indol-3-yl)butan-2-one
CID 11817694
2-(3-cyclopentylpropanoylamino)-N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 155514906
N-[2-[[1-[[1-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 78383844
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 67874514) is 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is O=C(O)CN(CCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is YVAFUAUILJEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-27(18-23-19-30-25-14-8-7-13-24(23)25)31-26(17-22-11-5-2-6-12-22)29(36)32(20-28(34)35)16-15-21-9-3-1-4-10-21/h2,5-8,11-14,19,21,26,30H,1,3-4,9-10,15-18,20H2,(H,31,33)(H,34,35).
What are the key properties of 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 489.62 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 67874514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).